2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride

C23H26ClNO7 — CID 122182124

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
SMILESCOc1c(-c2ccc(O)c(O)c2)oc2cc(OCCN3CCCCC3)cc(O)c2c1=O.Cl
InChIInChI=1S/C23H25NO7.ClH/c1-29-23-21(28)20-18(27)12-15(30-10-9-24-7-3-2-4-8-24)13-19(20)31-22(23)14-5-6-16(25)17(26)11-14;/h5-6,11-13,25-27H,2-4,7-10H2,1H3;1H
InChIKeyYEACXAZZQQGNIZ-UHFFFAOYSA-N
MW463.91 g/mol
LogP3.87
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride (PubChem CID 122182124) has the molecular formula C23H26ClNO7 and a molecular weight of 463.91 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
PubChem CID122182124
Molecular FormulaC23H26ClNO7
Molecular Weight463.91 g/mol
Exact Mass463.14
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
SMILESCOc1c(-c2ccc(O)c(O)c2)oc2cc(OCCN3CCCCC3)cc(O)c2c1=O.Cl
InChIInChI=1S/C23H25NO7.ClH/c1-29-23-21(28)20-18(27)12-15(30-10-9-24-7-3-2-4-8-24)13-19(20)31-22(23)14-5-6-16(25)17(26)11-14;/h5-6,11-13,25-27H,2-4,7-10H2,1H3;1H
InChIKeyYEACXAZZQQGNIZ-UHFFFAOYSA-N
XLogP3.87
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride (CID 122182124) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride is COc1c(-c2ccc(O)c(O)c2)oc2cc(OCCN3CCCCC3)cc(O)c2c1=O.Cl.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride?
The InChIKey is YEACXAZZQQGNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7.ClH/c1-29-23-21(28)20-18(27)12-15(30-10-9-24-7-3-2-4-8-24)13-19(20)31-22(23)14-5-6-16(25)17(26)11-14;/h5-6,11-13,25-27H,2-4,7-10H2,1H3;1H.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride?
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride has a molecular weight of 463.91 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride is sourced from PubChem (CID 122182124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).